A Molecular Mechanics Model for the First Solvation Sphere of Complex Cations
Inorganica Chimica Acta
We have recently described our efforts to use molecular mechanics to investigate reaction profiles of some transition metal complexes [l]. In our approach, we factor the free energy of activation for the process of interest as: ΔGobs = ΔGstrain + ΔGCF+ΔGsolvation+...in which ΔGstrain, ΔGCF and ΔGsolvation are the strain energy, crystal field and solvation energy contributions to the observed free energy of activation, and ΔGint is the hypothetical free energy of activation for the process independent of these environmental factors.
Brubaker, George R.; Chen-Xi, Shi; and Johnson, David W., "A Molecular Mechanics Model for the First Solvation Sphere of Complex Cations" (1987). Chemistry Faculty Publications. 32.